4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide

C25H25N3O2S2 — CID 4675086

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C25H25N3O2S2/c1-4-28(5-2)25(30)21-17(3)20(16-26)24(32-21)27-23(29)22(18-12-8-6-9-13-18)31-19-14-10-7-11-15-19/h6-15,22H,4-5H2,1-3H3,(H,27,29)
InChIKeyIYVLINKCJAUSHO-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.88
Rot. Bonds8

About 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide (PubChem CID 4675086) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide
PubChem CID4675086
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C25H25N3O2S2/c1-4-28(5-2)25(30)21-17(3)20(16-26)24(32-21)27-23(29)22(18-12-8-6-9-13-18)31-19-14-10-7-11-15-19/h6-15,22H,4-5H2,1-3H3,(H,27,29)
InChIKeyIYVLINKCJAUSHO-UHFFFAOYSA-N
XLogP5.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
4-cyano-N,N-diethyl-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1040259
N,N-diethyl-4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzamide
CID 42905382
4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 18911873
5-[(5-chlorothiophene-2-carbonyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 5107734
(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 7027396
5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1221070
N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-2-methylfuran-3-carboxamide
CID 3559996
4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 19317859
(2R)-N-(3-cyanothiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8006101
4-cyano-5-(2-ethylbutanoylamino)-N,N,3-trimethylthiophene-2-carboxamide
CID 10402972
4-cyano-5-[(3,4-dimethoxybenzoyl)amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131492

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide (CID 4675086) is 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide?
The InChIKey is IYVLINKCJAUSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-4-28(5-2)25(30)21-17(3)20(16-26)24(32-21)27-23(29)22(18-12-8-6-9-13-18)31-19-14-10-7-11-15-19/h6-15,22H,4-5H2,1-3H3,(H,27,29).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 4675086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).